(17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

C30H36F2N6O5S — CID 135101010

IUPAC(17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCCNC(=O)[C@H](CCSC)NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)C1
InChIInChI=1S/C30H36F2N6O5S/c1-19-6-7-21-16-22(19)28(39)34-24(10-15-44-3)29(40)33-11-4-12-37(17-20-18-38(36-35-20)13-5-14-43-21)30(41)26-25(42-2)9-8-23(31)27(26)32/h6-9,16,18,24H,4-5,10-15,17H2,1-3H3,(H,33,40)(H,34,39)/t24-/m0/s1
InChIKeyYSMNUBRFEHUOOZ-DEOSSOPVSA-N
MW630.72 g/mol
LogP3.36
Rot. Bonds5

About (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

(17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (PubChem CID 135101010) has the molecular formula C30H36F2N6O5S and a molecular weight of 630.72 g/mol. Its IUPAC name is (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
PubChem CID135101010
Molecular FormulaC30H36F2N6O5S
Molecular Weight630.72 g/mol
Exact Mass630.24
IUPAC Name(17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCCNC(=O)[C@H](CCSC)NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)C1
InChIInChI=1S/C30H36F2N6O5S/c1-19-6-7-21-16-22(19)28(39)34-24(10-15-44-3)29(40)33-11-4-12-37(17-20-18-38(36-35-20)13-5-14-43-21)30(41)26-25(42-2)9-8-23(31)27(26)32/h6-9,16,18,24H,4-5,10-15,17H2,1-3H3,(H,33,40)(H,34,39)/t24-/m0/s1
InChIKeyYSMNUBRFEHUOOZ-DEOSSOPVSA-N
XLogP3.36
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The IUPAC name of (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (CID 135101010) is (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.
What is the SMILES notation for (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The canonical SMILES for (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is COc1ccc(F)c(F)c1C(=O)N1CCCNC(=O)[C@H](CCSC)NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)C1.
What is the InChIKey of (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The InChIKey is YSMNUBRFEHUOOZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36F2N6O5S/c1-19-6-7-21-16-22(19)28(39)34-24(10-15-44-3)29(40)33-11-4-12-37(17-20-18-38(36-35-20)13-5-14-43-21)30(41)26-25(42-2)9-8-23(31)27(26)32/h6-9,16,18,24H,4-5,10-15,17H2,1-3H3,(H,33,40)(H,34,39)/t24-/m0/s1.
What are the key properties of (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
(17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione has a molecular weight of 630.72 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-11-(2,3-difluoro-6-methoxybenzoyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is sourced from PubChem (CID 135101010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).